Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: anab initiostudy
| Autor: | Ross Brown, Roberto Dovesi, Yves Noël, Bartolomeo Civalleri, Mohammadou Mérawa |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
Condensed matter physics
Phonon Chemistry Ab initio Hartree Electronic structure Condensed Matter Physics Molecular physics symbols.namesake Ab initio quantum chemistry methods Molecular vibration Physics::Atomic and Molecular Clusters symbols General Materials Science Density functional theory Physics::Chemical Physics Raman spectroscopy |
| Zdroj: | Journal of Physics: Condensed Matter. 17:535-548 |
| ISSN: | 1361-648X 0953-8984 |
| DOI: | 10.1088/0953-8984/17/3/012 |
| Popis: | The structural, elastic, vibrational and electronic properties of barium fluorochloride (BaFCl) have been investigated for the first time at the ab initio level, by using the periodic CRYSTAL program. Both Hartree?Fock (HF) and density functional theory (DFT) Hamiltonians have been used, with the latter in its local density (LV), gradient-corrected (PP), and hybrid (B3LYP) versions. All properties, and in particular the phonon frequencies and the elastic constants, are strongly Hamiltonian dependent. The structural features are in reasonable agreement with experiment, the percentage deviation being smaller than?5% in all cases. The B3LYP elastic constants are in good agreement with experiment, whereas LV systematically overestimates them. PP and B3LYP provide the best results for the vibrational frequencies, the mean percentage absolute difference with respect to experiment being?2.9 and 4.3%, for Raman and?4.8 and?6.3%, for infrared mode frequencies, respectively. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|